ID: ALA2071425

Max Phase: Preclinical

Molecular Formula: C26H28N2O4

Molecular Weight: 432.52

Molecule Type: Small molecule

Representations

Synonyms (1): Diacetylgeranylphenazinediol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)Oc1cccc2nc3c(OC(C)=O)ccc(C/C=C(\C)CCC=C(C)C)c3nc12

Standard InChI:  InChI=1S/C26H28N2O4/c1-16(2)8-6-9-17(3)12-13-20-14-15-23(32-19(5)30)26-24(20)28-25-21(27-26)10-7-11-22(25)31-18(4)29/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b17-12+

Standard InChI Key:  PCGWNGWRZPYWHR-SFQUDFHCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 432.52

Molecular Weight (Monoisotopic): 432.2049

AlogP: 5.87

#Rotatable Bonds: 7

Polar Surface Area: 78.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 1.17

References

1. Ohlendorf B, Schulz D, Erhard A, Nagel K, Imhoff JF..  (2012)  Geranylphenazinediol, an acetylcholinesterase inhibitor produced by a Streptomyces species.,  75  (7): [PMID:22775474] [10.1021/np2009626]

Source

Source(1):

• Scientific Literature